4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

C12H8F9N5 — CID 142728244

IUPAC4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)CN(CC(F)(F)F)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F9N5/c13-10(14,15)4-26(5-11(16,17)18)6-1-2-7(9-22-24-25-23-9)8(3-6)12(19,20)21/h1-3H,4-5H2,(H,22,23,24,25)
InChIKeyQRWLASBMSAGREN-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.82
Rot. Bonds4

About 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (PubChem CID 142728244) has the molecular formula C12H8F9N5 and a molecular weight of 393.21 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
PubChem CID142728244
Molecular FormulaC12H8F9N5
Molecular Weight393.21 g/mol
Exact Mass393.06
IUPAC Name4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)CN(CC(F)(F)F)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F9N5/c13-10(14,15)4-26(5-11(16,17)18)6-1-2-7(9-22-24-25-23-9)8(3-6)12(19,20)21/h1-3H,4-5H2,(H,22,23,24,25)
InChIKeyQRWLASBMSAGREN-UHFFFAOYSA-N
XLogP3.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (CID 142728244) is 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is FC(F)(F)CN(CC(F)(F)F)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The InChIKey is QRWLASBMSAGREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F9N5/c13-10(14,15)4-26(5-11(16,17)18)6-1-2-7(9-22-24-25-23-9)8(3-6)12(19,20)21/h1-3H,4-5H2,(H,22,23,24,25).
What are the key properties of 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline has a molecular weight of 393.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-yl)-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 142728244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).